GENERAL INFO

Title: 000264865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O6
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1368.76890547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0067 0.0024 0.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5147 -201.4922 -158.8533 -0.0066 -4.5330 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1368.76894139 Eh
Zero-point correction 0.328400 Eh
Thermal correction to Energy 0.353486 Eh
Thermal correction to Enthalpy 0.354430 Eh
Thermal correction to Gibbs Free Energy 0.269290 Eh
Sum of electronic and zero-point Energies -1368.440541 Eh
Sum of electronic and thermal Energies -1368.415455 Eh
Sum of electronic and thermal Enthalpies -1368.414511 Eh
Sum of electronic and thermal Free Energies -1368.499651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0065 -0.0023 0.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.9180 -201.4912 -159.4492 0.0097 -8.9516 -0.0212

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